2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride

C9H4ClF5O — CID 23365645

IUPAC2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride
SMILESO=C(Cl)C(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H4ClF5O/c10-7(16)8(11,12)5-1-3-6(4-2-5)9(13,14)15/h1-4H
InChIKeyMCZGBHXGZMSISV-UHFFFAOYSA-N
MW258.57 g/mol
LogP3.56
Rot. Bonds2

About 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride

2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride (PubChem CID 23365645) has the molecular formula C9H4ClF5O and a molecular weight of 258.57 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride.

Molecular Properties

Compound Name2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride
PubChem CID23365645
Molecular FormulaC9H4ClF5O
Molecular Weight258.57 g/mol
Exact Mass257.99
IUPAC Name2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride
SMILESO=C(Cl)C(F)(F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H4ClF5O/c10-7(16)8(11,12)5-1-3-6(4-2-5)9(13,14)15/h1-4H
InChIKeyMCZGBHXGZMSISV-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl chloride
CID 57421218
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
4-(trifluoromethyl)(18F)phenol
CID 71660610
1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
CID 14292463
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
bismuth tris(2,2,2-tris[4-(trifluoromethyl)phenyl]acetate)
CID 173320339
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155932133
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
2-methylsulfanyl-4-(trifluoromethyl)benzoyl chloride
CID 15452082
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride?
The IUPAC name of 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride (CID 23365645) is 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride.
What is the SMILES notation for 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride?
The canonical SMILES for 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride is O=C(Cl)C(F)(F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride?
The InChIKey is MCZGBHXGZMSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5O/c10-7(16)8(11,12)5-1-3-6(4-2-5)9(13,14)15/h1-4H.
What are the key properties of 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride?
2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride has a molecular weight of 258.57 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-(trifluoromethyl)phenyl]acetyl chloride is sourced from PubChem (CID 23365645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).